12480412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 7 14 4 7 10 5 8 6 9 7 11 12 16 13 17 18 19 20 14 21 13 22 23 15 24 25 26 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 5 7 11 21 14 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.7996 3.6033 -0.57 -1.5155 -0.8618 0.5663 0.7398 -2.8973 -1.5757 -0.9329 1.5917 -3.6256 -2.9712 2.9951 3.6541 -3.4123 -1.0801 -1.5315 -0.0332 -1.5066 1.4575 -4.7118 -3.5593 2.9364 4.4548 4.0627 1.6863 -0.5634 1.5834 0.5368 -0.701 -0.4042 1.0863 0.6255 -1.8861 2.9804 -1.2582 -0.5666 -1.8107 -0.7634 -0.5451 1.5794 -2.8506 3.2068 3.602 3.1982 -2.3337 -0.5338 -2.7247 -0.6606 -1.2778 0.4681 -0.0397 -1.1171 -0.0021 0.006 -0.0112 -0.0309 -0.0254 0.0265 -0.0083 0.0097 -0.0498 0.0301 0.0124 -0.0683 1.2681 0.0398 -0.0218 -0.8773 0.0001 0.9151 -0.0589 0.0461 0.0152 2.0852 1.3976 1.3091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BE6F9C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.7078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335701671632889883 10465860 71 18268169641917186726 10967382 1 17978511158890037045 11132069 177 18343017770285175219 11543360 7 15575001727099889483 11578080 2 17315324060741146772 12032990 46 18411143566803714639 12382932 28 18413666911386927995 12553582 1 18409452487676166987 13140716 1 18410574028164447563 14144814 61 18410011013776259362 15375462 189 18040996228466089299 15536298 74 18271246135438820712 16945 1 18338516339579190405 17804303 29 18342176644148233514 20510252 161 18200028422060622608 20871998 184 18201717319181221015 21267235 1 18410022056169014091 21501502 16 18266179607348579191 21501925 9 18339913926248314890 22721475 48 18411985745260027598 2334 1 18194401319049276579 23402539 116 18272076181214006935 23463225 33 18337107972558230729 23552423 10 18189056571572920125 23559900 14 18269836428868223238 2748010 2 18339637966178228901 43471831 8 17257083195746757369 5902787 121 18262512714331742730 7364860 26 18053947530522065713 77492 1 17676211221606844786 81228 2 18338527317526272161 8809292 202 18261397779576717971 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 5.83 2.37 0.77 2.25 1.52 0.05 -2.38 0.32 -1.08 -0.01 0.61 -0.1 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.486 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.3 11 -0.14 12 -0.15 13 -0.15 14 0.49 15 0.06 16 0.15 17 0.15 2 -0.57 21 0.15 22 0.15 23 0.15 3 -0.48 4 0.12 5 0.03 6 -0.01 7 0.62 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 5 3 4 5 6 7 rings 6 4 5 8 9 12 13 rings 15 0 0 0 1 1 0 0 1 2